N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide

C21H22FN3O4S2 — CID 29138171

About N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 29138171) has the molecular formula C21H22FN3O4S2 and a molecular weight of 463.56 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 29138171
• Molecular Formula: C21H22FN3O4S2
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.10
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: CS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(F)cc3s2)c1
• InChI: InChI=1S/C21H22FN3O4S2/c1-31(27,28)17-4-2-3-15(13-17)20(26)25(8-7-24-9-11-29-12-10-24)21-23-18-6-5-16(22)14-19(18)30-21/h2-6,13-14H,7-12H2,1H3
• InChIKey: VFPBFHLYDKAANU-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 79.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide (CID 29138171) is N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide is CS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(F)cc3s2)c1.

What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is VFPBFHLYDKAANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S2/c1-31(27,28)17-4-2-3-15(13-17)20(26)25(8-7-24-9-11-29-12-10-24)21-23-18-6-5-16(22)14-19(18)30-21/h2-6,13-14H,7-12H2,1H3.

What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide?

N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 463.56 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 29138171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).